phenyl 3-methyldodecane-1-sulfonate

C19H32O3S — CID 57290544

IUPACphenyl 3-methyldodecane-1-sulfonate
SMILESCCCCCCCCCC(C)CCS(=O)(=O)Oc1ccccc1
InChIInChI=1S/C19H32O3S/c1-3-4-5-6-7-8-10-13-18(2)16-17-23(20,21)22-19-14-11-9-12-15-19/h9,11-12,14-15,18H,3-8,10,13,16-17H2,1-2H3
InChIKeyCRYGHAVRZCOBHD-UHFFFAOYSA-N
MW340.53 g/mol
LogP5.56
Rot. Bonds13

About phenyl 3-methyldodecane-1-sulfonate

phenyl 3-methyldodecane-1-sulfonate (PubChem CID 57290544) has the molecular formula C19H32O3S and a molecular weight of 340.53 g/mol. Its IUPAC name is phenyl 3-methyldodecane-1-sulfonate.

Molecular Properties

Compound Namephenyl 3-methyldodecane-1-sulfonate
PubChem CID57290544
Molecular FormulaC19H32O3S
Molecular Weight340.53 g/mol
Exact Mass340.21
IUPAC Namephenyl 3-methyldodecane-1-sulfonate
SMILESCCCCCCCCCC(C)CCS(=O)(=O)Oc1ccccc1
InChIInChI=1S/C19H32O3S/c1-3-4-5-6-7-8-10-13-18(2)16-17-23(20,21)22-19-14-11-9-12-15-19/h9,11-12,14-15,18H,3-8,10,13,16-17H2,1-2H3
InChIKeyCRYGHAVRZCOBHD-UHFFFAOYSA-N
XLogP5.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.53
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

phenyl dodecane-1-sulfonate;titanium
CID 174899934
phenyl octadecane-7-sulfonate
CID 86192374
[(4S)-4-methyloctadecyl]sulfonylbenzene
CID 10645166
sodium;hydride;oxirane;phenyl dodecane-1-sulfonate
CID 174794479
2,6-dimethyltetradecoxybenzene
CID 163303720
2,6-dimethyldodecoxybenzene
CID 163303723
sodium;hydride;phenyl propane-1-sulfonate
CID 174291671
diphenyl ethane-1,2-disulfonate
CID 4219954
[(9S)-9-methyltridecyl]sulfonylbenzene
CID 11110546
[4-[N-methyl-4-(N-methylanilino)anilino]phenyl] octane-1-sulfonate
CID 19763206
sodium;hydride;phenyl 2-ethylhexane-1-sulfonate
CID 174718751
phenylsulfanylbenzene;(4-phenylsulfanylphenyl) octane-1-sulfonate
CID 87453116

Frequently Asked Questions

What is the IUPAC name of phenyl 3-methyldodecane-1-sulfonate?
The IUPAC name of phenyl 3-methyldodecane-1-sulfonate (CID 57290544) is phenyl 3-methyldodecane-1-sulfonate.
What is the SMILES notation for phenyl 3-methyldodecane-1-sulfonate?
The canonical SMILES for phenyl 3-methyldodecane-1-sulfonate is CCCCCCCCCC(C)CCS(=O)(=O)Oc1ccccc1.
What is the InChIKey of phenyl 3-methyldodecane-1-sulfonate?
The InChIKey is CRYGHAVRZCOBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O3S/c1-3-4-5-6-7-8-10-13-18(2)16-17-23(20,21)22-19-14-11-9-12-15-19/h9,11-12,14-15,18H,3-8,10,13,16-17H2,1-2H3.
What are the key properties of phenyl 3-methyldodecane-1-sulfonate?
phenyl 3-methyldodecane-1-sulfonate has a molecular weight of 340.53 g/mol, XLogP of 5.56, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-methyldodecane-1-sulfonate is sourced from PubChem (CID 57290544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).